Table 10 Interaction and binding energies (kcal/mol) obtained from MD simulations for adsorption of the Tetra-Pz-Ortho and Tetra-Pz-Para inhibitors (neutral and protonated forms) on Fe (110) surface.

From: Experimental and computational approach on the corrosion inhibition properties of two newly pyrazole derivatives on carbon steel in acid medium

 

EInteraction

EBinding

Fe + Tetra-Pz-Ortho + 200H2O + 5HCl

-973.10162

973.10162

Fe + Tetra-Pz-Para + 200H2O + 5HCl

-790.59902

790.59902

Fe + Tetra-Pz-Ortho5H+ +200H2O + 5HCl

-736.46831

736.46831

Fe + Tetra-Pz-Para4H+ +200H2O + 5HCl

-671.66275

671.66275

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